(E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid

C10H12O3S — CID 135333151

IUPAC(E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid
SMILESCC(C)Oc1ccsc1/C=C/C(=O)O
InChIInChI=1S/C10H12O3S/c1-7(2)13-8-5-6-14-9(8)3-4-10(11)12/h3-7H,1-2H3,(H,11,12)/b4-3+
InChIKeyHUXDNXZGOPAAGP-ONEGZZNKSA-N
MW212.27 g/mol
LogP2.63
Rot. Bonds4

About (E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid

(E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid (PubChem CID 135333151) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is (E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid
PubChem CID135333151
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name(E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid
SMILESCC(C)Oc1ccsc1/C=C/C(=O)O
InChIInChI=1S/C10H12O3S/c1-7(2)13-8-5-6-14-9(8)3-4-10(11)12/h3-7H,1-2H3,(H,11,12)/b4-3+
InChIKeyHUXDNXZGOPAAGP-ONEGZZNKSA-N
XLogP2.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid
CID 70019148
(E)-3-(3-formylthiophen-2-yl)prop-2-enoic acid
CID 90072955
(E)-3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 63320807
(E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19619468
(E)-3-(2-ethenyl-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 66845513
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
1-phenyl-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 70288078
3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 53401820
(E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid
CID 82553860
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
methyl (E)-3-(3-chlorothiophen-2-yl)prop-2-enoate
CID 131247546
4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one
CID 86063016

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid (CID 135333151) is (E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid is CC(C)Oc1ccsc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid?
The InChIKey is HUXDNXZGOPAAGP-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H12O3S/c1-7(2)13-8-5-6-14-9(8)3-4-10(11)12/h3-7H,1-2H3,(H,11,12)/b4-3+.
What are the key properties of (E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid?
(E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid has a molecular weight of 212.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 135333151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).